1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione

C11H14N2O5 — CID 58940098

IUPAC1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2OC(CO)=CCC[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H14N2O5/c14-6-7-2-1-3-8(15)10(18-7)13-5-4-9(16)12-11(13)17/h2,4-5,8,10,14-15H,1,3,6H2,(H,12,16,17)/t8-,10-/m1/s1
InChIKeyQXOASCTTZFETAZ-PSASIEDQSA-N
MW254.24 g/mol
LogP-0.92
Rot. Bonds2

About 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione

1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione (PubChem CID 58940098) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione
PubChem CID58940098
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2OC(CO)=CCC[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H14N2O5/c14-6-7-2-1-3-8(15)10(18-7)13-5-4-9(16)12-11(13)17/h2,4-5,8,10,14-15H,1,3,6H2,(H,12,16,17)/t8-,10-/m1/s1
InChIKeyQXOASCTTZFETAZ-PSASIEDQSA-N
XLogP-0.92
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R)-3-hydroxy-5-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 25189339
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
CID 70523066
CID 70523066
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419
1-[(2R,3R,4S,5R)-3-(fluoromethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 138470105
1-[(2R,3S,5S)-5-(fluoromethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 170217992

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione (CID 58940098) is 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2OC(CO)=CCC[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione?
The InChIKey is QXOASCTTZFETAZ-PSASIEDQSA-N. The full InChI is InChI=1S/C11H14N2O5/c14-6-7-2-1-3-8(15)10(18-7)13-5-4-9(16)12-11(13)17/h2,4-5,8,10,14-15H,1,3,6H2,(H,12,16,17)/t8-,10-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione has a molecular weight of 254.24 g/mol, XLogP of -0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-hydroxy-7-(hydroxymethyl)-2,3,4,5-tetrahydrooxepin-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 58940098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).